[2-(2,2-difluoroethyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone

C25H30F5N3O3 — CID 59054032

About [2-(2,2-difluoroethyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone

[2-(2,2-difluoroethyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone (PubChem CID 59054032) has the molecular formula C25H30F5N3O3 and a molecular weight of 515.52 g/mol. Its IUPAC name is [2-(2,2-difluoroethyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone.

Molecular Properties

• Compound Name: [2-(2,2-difluoroethyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone
• PubChem CID: 59054032
• Molecular Formula: C25H30F5N3O3
• Molecular Weight: 515.52 g/mol
• Exact Mass: 515.22
• IUPAC Name: [2-(2,2-difluoroethyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone
• SMILES: COc1cc(C(=O)N2CCC3(CC2)c2ccc(C(F)(F)F)n2CCN3CC(F)F)ccc1OC(C)C
• InChI: InChI=1S/C25H30F5N3O3/c1-16(2)36-18-5-4-17(14-19(18)35-3)23(34)31-10-8-24(9-11-31)20-6-7-21(25(28,29)30)33(20)13-12-32(24)15-22(26)27/h4-7,14,16,22H,8-13,15H2,1-3H3
• InChIKey: KZLGQLLYZAQSKC-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 46.94 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.52
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-(2,2-difluoroethyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone?

The IUPAC name of [2-(2,2-difluoroethyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone (CID 59054032) is [2-(2,2-difluoroethyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone.

What is the SMILES notation for [2-(2,2-difluoroethyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone?

The canonical SMILES for [2-(2,2-difluoroethyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone is COc1cc(C(=O)N2CCC3(CC2)c2ccc(C(F)(F)F)n2CCN3CC(F)F)ccc1OC(C)C.

What is the InChIKey of [2-(2,2-difluoroethyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone?

The InChIKey is KZLGQLLYZAQSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F5N3O3/c1-16(2)36-18-5-4-17(14-19(18)35-3)23(34)31-10-8-24(9-11-31)20-6-7-21(25(28,29)30)33(20)13-12-32(24)15-22(26)27/h4-7,14,16,22H,8-13,15H2,1-3H3.

What are the key properties of [2-(2,2-difluoroethyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone?

[2-(2,2-difluoroethyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone has a molecular weight of 515.52 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,2-difluoroethyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone is sourced from PubChem (CID 59054032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).